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63874-95-3 molecular structure
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1-benzyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 18674
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n1(ncc(c1)C=O)Cc1ccccc1
Canonical SMILES:
O=Cc1cnn(c1)Cc1ccccc1
InChI:
InChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKey:
WOXHPHOZJMLUFE-UHFFFAOYSA-N

Cite this record

CBID:18674 http://www.chembase.cn/molecule-18674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-benzylpyrazole-4-carbaldehyde
Synonyms
1-Benzyl-1H-pyrazole-4-carbaldehyde
CAS Number
63874-95-3
MDL Number
MFCD02179567
PubChem SID
160981981
PubChem CID
6484676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8380626  LogD (pH = 7.4) 1.8380811 
Log P 1.8380814  Molar Refractivity 66.158 cm3
Polarizability 20.38845 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43 - 45°C expand Show data source
Hydrophobicity(logP)
2.021 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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